[pre-commit.ci] pre-commit autoupdate

.pre-commit-config.yaml

@@ -1,6 +1,6 @@
 repos:
   - repo: https://github.com/astral-sh/ruff-pre-commit
-    rev: v0.6.1
+    rev: v0.9.6
     hooks:
       # Run the linting tool
       - id: ruff
@@ -10,13 +10,13 @@ repos:
       - id: ruff-format
         types_or: [python, pyi] # TODO: Fix notebooks to remove this
   - repo: https://github.com/pre-commit/pre-commit-hooks
-    rev: v4.6.0
+    rev: v5.0.0
     hooks:
       - id: check-yaml
       - id: end-of-file-fixer
       - id: trailing-whitespace
   - repo: https://github.com/igorshubovych/markdownlint-cli
-    rev: v0.41.0
+    rev: v0.44.0
     hooks:
       - id: markdownlint
         # MD013: line too long
@@ -44,24 +44,24 @@ repos:
         additional_dependencies:
           - prettier
   - repo: https://github.com/kynan/nbstripout
-    rev: 0.7.1
+    rev: 0.8.1
     hooks:
       - id: nbstripout
         args: [--drop-empty-cells, --keep-output]
   - repo: https://github.com/codespell-project/codespell
-    rev: v2.3.0
+    rev: v2.4.1
     hooks:
       - id: codespell
-        stages: [commit, commit-msg]
+        stages: [pre-commit, commit-msg]
         args: [--toml, pyproject.toml]
         additional_dependencies:
           - tomli
   - repo: https://github.com/RobertCraigie/pyright-python
-    rev: v1.1.376
+    rev: v1.1.393
     hooks:
       - id: pyright
         args: [--level, error]
   - repo: https://github.com/adamchainz/blacken-docs
-    rev: 1.18.0
+    rev: 1.19.1
     hooks:
       - id: blacken-docs

smact/data_loader.py

@@ -103,7 +103,7 @@ def lookup_element_oxidation_states(symbol, copy=True):
             return _el_ox_states[symbol]
     else:
         if _print_warnings:
-            print(f"WARNING: Oxidation states for element {symbol} " "not found.")
+            print(f"WARNING: Oxidation states for element {symbol} not found.")
         return None
 
 
@@ -149,7 +149,7 @@ def lookup_element_oxidation_states_icsd(symbol, copy=True):
             return _el_ox_states_icsd[symbol]
     else:
         if _print_warnings:
-            print(f"WARNING: Oxidation states for element {symbol}" "not found.")
+            print(f"WARNING: Oxidation states for element {symbol}not found.")
         return None
 
 
@@ -197,7 +197,7 @@ def lookup_element_oxidation_states_sp(symbol, copy=True):
             return _el_ox_states_sp[symbol]
     else:
         if _print_warnings:
-            print(f"WARNING: Oxidation states for element {symbol} " "not found.")
+            print(f"WARNING: Oxidation states for element {symbol} not found.")
         return None
 
 
@@ -245,7 +245,7 @@ def lookup_element_oxidation_states_wiki(symbol, copy=True):
             return _el_ox_states_wiki[symbol]
     else:
         if _print_warnings:
-            print(f"WARNING: Oxidation states for element {symbol} " "not found.")
+            print(f"WARNING: Oxidation states for element {symbol} not found.")
         return None
 
 
@@ -294,7 +294,7 @@ def lookup_element_oxidation_states_custom(symbol, filepath, copy=True):
             return _el_ox_states_custom[symbol]
     else:
         if _print_warnings:
-            print(f"WARNING: Oxidation states for element {symbol} " "not found.")
+            print(f"WARNING: Oxidation states for element {symbol} not found.")
         return None
 
 
@@ -339,7 +339,7 @@ def lookup_element_oxidation_states_icsd24(symbol, copy=True):
             return _el_ox_states_icsd24[symbol]
     else:
         if _print_warnings:
-            print(f"WARNING: Oxidation states for element {symbol} " "not found.")
+            print(f"WARNING: Oxidation states for element {symbol} not found.")
         return None
 
 
@@ -548,7 +548,7 @@ def lookup_element_shannon_radius_data(symbol, copy=True):
             return _element_shannon_radii_data[symbol]
     else:
         if _print_warnings:
-            print(f"WARNING: Shannon-radius data for element {symbol} not " "found.")
+            print(f"WARNING: Shannon-radius data for element {symbol} not found.")
 
         return None
 
@@ -646,7 +646,7 @@ def lookup_element_shannon_radius_data_extendedML(symbol, copy=True):
             return _element_shannon_radii_data_extendedML[symbol]
     else:
         if _print_warnings:
-            print(f"WARNING: Extended Shannon-radius data for element {symbol} not " "found.")
+            print(f"WARNING: Extended Shannon-radius data for element {symbol} not found.")
 
         return None
 
@@ -712,7 +712,7 @@ def lookup_element_sse_data(symbol):
         return _element_ssedata[symbol]
     else:
         if _print_warnings:
-            print(f"WARNING: Solid-state energy data for element {symbol} not" " found.")
+            print(f"WARNING: Solid-state energy data for element {symbol} not found.")
 
         return None
 
@@ -909,7 +909,7 @@ def lookup_element_magpie_data(symbol: str, copy: bool = True):
         return _element_magpie_data[symbol]
     else:
         if _print_warnings:
-            print(f"WARNING: Magpie data for element {symbol} not " "found.")
+            print(f"WARNING: Magpie data for element {symbol} not found.")
 
         return None
 
@@ -954,6 +954,6 @@ def lookup_element_valence_data(symbol: str, copy: bool = True):
         return _element_valence_data[symbol]
     else:
         if _print_warnings:
-            print(f"WARNING: Valence data for element {symbol} not " "found.")
+            print(f"WARNING: Valence data for element {symbol} not found.")
 
         return None

smact/oxidation_states.py

@@ -113,7 +113,7 @@ def get_included_species(self):
 
     def compound_probability(self, structure: Structure, ignore_stoichiometry: bool = True) -> float:
         """
-        calculate overall probability for structure or composition.
+        Calculate overall probability for structure or composition.
 
         Args:
         ----

smact/screening.py

@@ -109,10 +109,8 @@ def _no_repeats(
             else:
                 anions.append(symbol)
         return not (
-            not repeat_anions
-            and len(anions) != len(set(anions))
-            or not repeat_cations
-            and len(cations) != len(set(cations))
+            (not repeat_anions and len(anions) != len(set(anions)))
+            or (not repeat_cations and len(cations) != len(set(cations)))
         )
 
 
@@ -209,12 +207,8 @@ def eneg_states_test(ox_states: list[int], enegs: list[float]):
         if (
             eneg1 is None
             or eneg2 is None
-            or (ox1 > 0)
-            and (ox2 < 0)
-            and (eneg1 >= eneg2)
-            or (ox1 < 0)
-            and (ox2 > 0)
-            and (eneg1 <= eneg2)
+            or ((ox1 > 0) and (ox2 < 0) and (eneg1 >= eneg2))
+            or ((ox1 < 0) and (ox2 > 0) and (eneg1 <= eneg2))
         ):
             return False
     return True
@@ -248,13 +242,8 @@ def eneg_states_test_threshold(ox_states: list[int], enegs: list[float], thresho
 
     """
     for (ox1, eneg1), (ox2, eneg2) in combinations(list(zip(ox_states, enegs, strict=False)), 2):
-        if (
-            (ox1 > 0)
-            and (ox2 < 0)
-            and ((eneg1 - eneg2) > threshold)
-            or (ox1 < 0)
-            and (ox2 > 0)
-            and (eneg2 - eneg1) > threshold
+        if ((ox1 > 0) and (ox2 < 0) and ((eneg1 - eneg2) > threshold)) or (
+            (ox1 < 0) and (ox2 > 0) and (eneg2 - eneg1) > threshold
         ):
             return False
     return True

smact/structure_prediction/structure.py

@@ -350,7 +350,7 @@ def from_mp(
                     structs = m.get_structures(chemsys_formula=formula)
 
         if len(structs) == 0:
-            raise ValueError("Could not find composition in Materials Project Database, " "please supply a structure.")
+            raise ValueError("Could not find composition in Materials Project Database, please supply a structure.")
 
         # Default to first found structure
         struct = structs[0]["structure"] if isinstance(structs[0], dict) else structs[0]